~nickpapior/siesta/tddft-work : changes

~nickpapior/siesta/tddft-work » Changes from revision 651

From Revision 651 to 632

Rev	Summary	Authors	Date
651	Fixes for running TDDFT branch on my box, reduced memory req... Fixes for running TDDFT branch on my box, reduced memory requirement I couldn't get TDDFT branch to work on my box, I required to rework a few things to make it work. In the process I found that one could easily reduce memory requirements further. Hence this commit further reduces the memory requirements in the inversion algorithm, so now it is 50% of what it was in the initial branch.	Nick Papior	6 years ago
650	Matrix inverse in Crank-Nicolson changed. Matrix inverse in Crank-Nicolson changed. * Now used pzgesv. added: Src/m_inversemm.F90 modified: Src/Makefile Src/cranknic_evolg.F90	Rafi Ullah	6 years ago
649	TDDFT start/restart with SystemLabel.TDXV TDDFT start/restart with SystemLabel.TDXV modified: Docs/siesta.tex Src/Makefile Src/struct_init.F	Rafi Ullah	6 years ago
648	Added the writting of SystemLabel.TDXV file. Added the writting of SystemLabel.TDXV file. * In state_init for TDDFT start or restart. added: Src/iotdxv.F modified: Src/Makefile Src/state_init.F	Rafi Ullah	6 years ago
647	Undone the XV change for tddft-restart. Undone the XV change for tddft-restart. *Fix for the restart in the following revision. modified: Src/dynamics.f Src/read_options.F90 Src/siesta_move.F Src/siesta_options.F90	Rafi Ullah	6 years ago
646	Merged with trunk-633 Merged with trunk-633	Rafi Ullah	6 years ago
645	Merged with trunk-630 Merged with trunk-630	Rafi Ullah	6 years ago
644	Fixed the inconsistency in restart. Fixed the inconsistency in restart. modified: Docs/siesta.tex Src/dynamics.f Src/read_options.F90 Src/siesta_move.F Src/siesta_options.F90 Src/siesta_tddft.F90	Rafi Ullah	6 years ago
643	Fixed a small bug causing memory leak. Fixed a small bug causing memory leak. modified: Src/cranknic_evolk.F90 Src/m_initwf.F90	Rafi Ullah	6 years ago
642	Fixed a small bug causing memory leak. Fixed a small bug causing memory leak. modified: Src/cranknic_evolk.F90	Rafi Ullah	6 years ago
641	Updated the tests to reflect recent changes. Updated the tests to reflect recent changes. modified: Tests/TDDFT_Ge/TDDFT_Ge2.fdf Tests/TDDFT_h2o/TDDFT_h2o2.fdf	Rafi Ullah	6 years ago
640	Smooth restart from saved wavefunctions. Smooth restart from saved wavefunctions. * TDDFT calculation can be restarted from a previous completed simulation. modified: Src/m_initwf.F90 Src/m_iotddft.F90 Src/siesta_tddft.F90 Src/wavefunctions.F90	Rafi Ullah	6 years ago
639	Small bug fix while saving wavefunctions. Small bug fix while saving wavefunctions. modified: Src/siesta_tddft.F90	Rafi Ullah	6 years ago
638	Changed the logic of TDED and MD time steps. Changed the logic of TDED and MD time steps. * MD time step is now TDED time step multiplied by number of TDED steps. * Wavefunctions can be saved, optionally, at the end of a simulation. * Updated the manual to reflect above changes. modified: Docs/siesta.tex Src/dynamics.f Src/m_initwf.F90 Src/read_options.F90 Src/siesta_options.F90 Src/siesta_tddft.F90	Rafi Ullah	6 years ago
637	A small bug fix in MatrixSwitch compilation. A small bug fix in MatrixSwitch compilation. modified: Src/MatrixSwitch/src/Makefile	Rafi Ullah	6 years ago
636	Small bug fix in an erroneous call to rdiag. Small bug fix in an erroneous call to rdiag. modified: Src/m_initwf.F90 Src/siesta_tddft.F90	Rafi Ullah	6 years ago
635	Fixed a small bug in calculations of TD energy density matri... Fixed a small bug in calculations of TD energy density matrix. modified: Src/wavefunctions.F90	Rafi Ullah	6 years ago
634	Fixed a small compilation bug. Fixed a small compilation bug. modified: Src/Makefile	Rafi Ullah	6 years ago
633	Fixed the missing calculation of energy density matrix. Fixed the missing calculation of energy density matrix. modified: Src/cranknic_evolg.F90 Src/siesta_tddft.F90 Src/wavefunctions.F90	Rafi Ullah	6 years ago
632	Merged with trunk-621 Merged with trunk-621	Rafi Ullah	6 years ago

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